Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands

Research output: Contribution to journalArticleResearchpeer review

Authors

  • Zuzana Bielková
  • Ján Titiš
  • Jaromír Marek
  • Ján Moncolˇ
  • Alena Klokočíková
  • Christoph Wesemann
  • Franz Renz
  • Cyril Rajnák

External Research Organisations

  • University of SS Cyril and Methodius, Trnava
  • Masaryk University
  • Slovak University of Technology in Bratislava
  • Matej Bel University
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Details

Original languageEnglish
Article number136667
Number of pages9
JournalJournal of molecular structure
Volume1295
Early online date15 Sept 2023
Publication statusPublished - 5 Jan 2024

Abstract

A series of tetracoordinate mononuclear Co(II) complexes [Co(L1)2(X)2] (1-3) and [Co(L2)2(X)2] (4-6) {where L1 = 2-amino-1-methyl-benzimidazole; L2 = 4-methylquinoline; X = Cl, Br, I} have been synthesized and studied in detail. Compounds were characterized by spectroscopic methods along with their molecule structure determined by the single-crystal X-ray diffraction. All complexes have been investigated in the static magnetic field Bdc = 0.1 T using SQUID magnetometry. DC magnetic data were fitted by a spin Hamiltonian model appropriate to a zero-field splitting system. The axial zero-field splitting parameters D ranged as -14.44 (1), -13.05 (2), -7.50 (3), -6.76 (4), +7.19 (5), -5.58 (6) cm−1. The experimental zero-field splitting parameters are compared with those obtained by ab initio calculations of the CASSCF + NEVPT2 + SOC quality.

Keywords

    Cobalt(II) complex, Magnetostructural correlations, Paramagnetism, Zero-field splitting

ASJC Scopus subject areas

Cite this

Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands. / Bielková, Zuzana; Titiš, Ján; Marek, Jaromír et al.
In: Journal of molecular structure, Vol. 1295, 136667, 05.01.2024.

Research output: Contribution to journalArticleResearchpeer review

Bielková, Z, Titiš, J, Marek, J, Moncolˇ, J, Klokočíková, A, Wesemann, C, Renz, F & Rajnák, C 2024, 'Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands', Journal of molecular structure, vol. 1295, 136667. https://doi.org/10.1016/j.molstruc.2023.136667
Bielková, Z., Titiš, J., Marek, J., Moncolˇ, J., Klokočíková, A., Wesemann, C., Renz, F., & Rajnák, C. (2024). Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands. Journal of molecular structure, 1295, Article 136667. https://doi.org/10.1016/j.molstruc.2023.136667
Bielková Z, Titiš J, Marek J, Moncolˇ J, Klokočíková A, Wesemann C et al. Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands. Journal of molecular structure. 2024 Jan 5;1295:136667. Epub 2023 Sept 15. doi: 10.1016/j.molstruc.2023.136667
Bielková, Zuzana ; Titiš, Ján ; Marek, Jaromír et al. / Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands. In: Journal of molecular structure. 2024 ; Vol. 1295.
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title = "Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands",
abstract = "A series of tetracoordinate mononuclear Co(II) complexes [Co(L1)2(X)2] (1-3) and [Co(L2)2(X)2] (4-6) {where L1 = 2-amino-1-methyl-benzimidazole; L2 = 4-methylquinoline; X = Cl, Br, I} have been synthesized and studied in detail. Compounds were characterized by spectroscopic methods along with their molecule structure determined by the single-crystal X-ray diffraction. All complexes have been investigated in the static magnetic field Bdc = 0.1 T using SQUID magnetometry. DC magnetic data were fitted by a spin Hamiltonian model appropriate to a zero-field splitting system. The axial zero-field splitting parameters D ranged as -14.44 (1), -13.05 (2), -7.50 (3), -6.76 (4), +7.19 (5), -5.58 (6) cm−1. The experimental zero-field splitting parameters are compared with those obtained by ab initio calculations of the CASSCF + NEVPT2 + SOC quality.",
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author = "Zuzana Bielkov{\'a} and J{\'a}n Titi{\v s} and Jarom{\'i}r Marek and J{\'a}n Moncolˇ and Alena Kloko{\v c}{\'i}kov{\'a} and Christoph Wesemann and Franz Renz and Cyril Rajn{\'a}k",
note = "Funding Information: Slovak grant agencies ( APVV-19-0087 , VEGA 1/0191/22 , VEGA 1/0086/21 ) are acknowledged for the financial support. Bilateral GER-SVK DAAD project: {"}Magnetoactive metal complexes as molecular magnets and nanoswitches{"} is acknowledged for the financial support. We thank to {\v L}ubor Dlh{\'a}{\v n} (STU Bratislava) and Roman Bo{\v c}a (UCM Trnava) for SQUID measurements and magnetochemical consulting. J.M. acknowledges CF Biomolecular Interactions and Crystallography of CIISB, Instruct-CZ Centre, supported by MEYS CR ( LM2023042 ) and European Regional Development Fund-Project „UP CIISB“ (No. CZ.02.1.01/0.0/0.0/18_046/0015974). This publication was created on the basis of the major project “Advancing University Capacity and Competence in Research, Development and Innovation“ (ITMS project code: 313021 × 329) supported by Operational Programme Integrated Infrastructure and funded by the European Regional Development Fund. The authors are thankful for Nadja C. Bigall for granting access to the SQUID Magnetometer (INST 187/782-1) and its funding. ",
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TY - JOUR

T1 - Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands

AU - Bielková, Zuzana

AU - Titiš, Ján

AU - Marek, Jaromír

AU - Moncolˇ, Ján

AU - Klokočíková, Alena

AU - Wesemann, Christoph

AU - Renz, Franz

AU - Rajnák, Cyril

N1 - Funding Information: Slovak grant agencies ( APVV-19-0087 , VEGA 1/0191/22 , VEGA 1/0086/21 ) are acknowledged for the financial support. Bilateral GER-SVK DAAD project: "Magnetoactive metal complexes as molecular magnets and nanoswitches" is acknowledged for the financial support. We thank to Ľubor Dlháň (STU Bratislava) and Roman Boča (UCM Trnava) for SQUID measurements and magnetochemical consulting. J.M. acknowledges CF Biomolecular Interactions and Crystallography of CIISB, Instruct-CZ Centre, supported by MEYS CR ( LM2023042 ) and European Regional Development Fund-Project „UP CIISB“ (No. CZ.02.1.01/0.0/0.0/18_046/0015974). This publication was created on the basis of the major project “Advancing University Capacity and Competence in Research, Development and Innovation“ (ITMS project code: 313021 × 329) supported by Operational Programme Integrated Infrastructure and funded by the European Regional Development Fund. The authors are thankful for Nadja C. Bigall for granting access to the SQUID Magnetometer (INST 187/782-1) and its funding.

PY - 2024/1/5

Y1 - 2024/1/5

N2 - A series of tetracoordinate mononuclear Co(II) complexes [Co(L1)2(X)2] (1-3) and [Co(L2)2(X)2] (4-6) {where L1 = 2-amino-1-methyl-benzimidazole; L2 = 4-methylquinoline; X = Cl, Br, I} have been synthesized and studied in detail. Compounds were characterized by spectroscopic methods along with their molecule structure determined by the single-crystal X-ray diffraction. All complexes have been investigated in the static magnetic field Bdc = 0.1 T using SQUID magnetometry. DC magnetic data were fitted by a spin Hamiltonian model appropriate to a zero-field splitting system. The axial zero-field splitting parameters D ranged as -14.44 (1), -13.05 (2), -7.50 (3), -6.76 (4), +7.19 (5), -5.58 (6) cm−1. The experimental zero-field splitting parameters are compared with those obtained by ab initio calculations of the CASSCF + NEVPT2 + SOC quality.

AB - A series of tetracoordinate mononuclear Co(II) complexes [Co(L1)2(X)2] (1-3) and [Co(L2)2(X)2] (4-6) {where L1 = 2-amino-1-methyl-benzimidazole; L2 = 4-methylquinoline; X = Cl, Br, I} have been synthesized and studied in detail. Compounds were characterized by spectroscopic methods along with their molecule structure determined by the single-crystal X-ray diffraction. All complexes have been investigated in the static magnetic field Bdc = 0.1 T using SQUID magnetometry. DC magnetic data were fitted by a spin Hamiltonian model appropriate to a zero-field splitting system. The axial zero-field splitting parameters D ranged as -14.44 (1), -13.05 (2), -7.50 (3), -6.76 (4), +7.19 (5), -5.58 (6) cm−1. The experimental zero-field splitting parameters are compared with those obtained by ab initio calculations of the CASSCF + NEVPT2 + SOC quality.

KW - Cobalt(II) complex

KW - Magnetostructural correlations

KW - Paramagnetism

KW - Zero-field splitting

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U2 - 10.1016/j.molstruc.2023.136667

DO - 10.1016/j.molstruc.2023.136667

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AN - SCOPUS:85173513294

VL - 1295

JO - Journal of molecular structure

JF - Journal of molecular structure

SN - 0022-2860

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